methane;(4S,5R,6R)-4,5,6-trihydroxy-6-[(Z)-oct-4-enyl]cyclohex-2-en-1-one

C15H26O4 — CID 158437119

IUPACmethane;(4S,5R,6R)-4,5,6-trihydroxy-6-[(Z)-oct-4-enyl]cyclohex-2-en-1-one
SMILESC.CCC/C=C\CCC[C@]1(O)C(=O)C=C[C@H](O)[C@H]1O
InChIInChI=1S/C14H22O4.CH4/c1-2-3-4-5-6-7-10-14(18)12(16)9-8-11(15)13(14)17;/h4-5,8-9,11,13,15,17-18H,2-3,6-7,10H2,1H3;1H4/b5-4-;/t11-,13+,14-;/m0./s1
InChIKeyHCJCXHJXPLWMQR-UDNVXLRGSA-N
MW270.37 g/mol
LogP1.74
Rot. Bonds6

About methane;(4S,5R,6R)-4,5,6-trihydroxy-6-[(Z)-oct-4-enyl]cyclohex-2-en-1-one

methane;(4S,5R,6R)-4,5,6-trihydroxy-6-[(Z)-oct-4-enyl]cyclohex-2-en-1-one (PubChem CID 158437119) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is methane;(4S,5R,6R)-4,5,6-trihydroxy-6-[(Z)-oct-4-enyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Namemethane;(4S,5R,6R)-4,5,6-trihydroxy-6-[(Z)-oct-4-enyl]cyclohex-2-en-1-one
PubChem CID158437119
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Namemethane;(4S,5R,6R)-4,5,6-trihydroxy-6-[(Z)-oct-4-enyl]cyclohex-2-en-1-one
SMILESC.CCC/C=C\CCC[C@]1(O)C(=O)C=C[C@H](O)[C@H]1O
InChIInChI=1S/C14H22O4.CH4/c1-2-3-4-5-6-7-10-14(18)12(16)9-8-11(15)13(14)17;/h4-5,8-9,11,13,15,17-18H,2-3,6-7,10H2,1H3;1H4/b5-4-;/t11-,13+,14-;/m0./s1
InChIKeyHCJCXHJXPLWMQR-UDNVXLRGSA-N
XLogP1.74
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methane;(4S,5R,6R)-4,5,6-trihydroxy-6-[(Z)-oct-4-enyl]cyclohex-2-en-1-one?
The IUPAC name of methane;(4S,5R,6R)-4,5,6-trihydroxy-6-[(Z)-oct-4-enyl]cyclohex-2-en-1-one (CID 158437119) is methane;(4S,5R,6R)-4,5,6-trihydroxy-6-[(Z)-oct-4-enyl]cyclohex-2-en-1-one.
What is the SMILES notation for methane;(4S,5R,6R)-4,5,6-trihydroxy-6-[(Z)-oct-4-enyl]cyclohex-2-en-1-one?
The canonical SMILES for methane;(4S,5R,6R)-4,5,6-trihydroxy-6-[(Z)-oct-4-enyl]cyclohex-2-en-1-one is C.CCC/C=C\CCC[C@]1(O)C(=O)C=C[C@H](O)[C@H]1O.
What is the InChIKey of methane;(4S,5R,6R)-4,5,6-trihydroxy-6-[(Z)-oct-4-enyl]cyclohex-2-en-1-one?
The InChIKey is HCJCXHJXPLWMQR-UDNVXLRGSA-N. The full InChI is InChI=1S/C14H22O4.CH4/c1-2-3-4-5-6-7-10-14(18)12(16)9-8-11(15)13(14)17;/h4-5,8-9,11,13,15,17-18H,2-3,6-7,10H2,1H3;1H4/b5-4-;/t11-,13+,14-;/m0./s1.
What are the key properties of methane;(4S,5R,6R)-4,5,6-trihydroxy-6-[(Z)-oct-4-enyl]cyclohex-2-en-1-one?
methane;(4S,5R,6R)-4,5,6-trihydroxy-6-[(Z)-oct-4-enyl]cyclohex-2-en-1-one has a molecular weight of 270.37 g/mol, XLogP of 1.74, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methane;(4S,5R,6R)-4,5,6-trihydroxy-6-[(Z)-oct-4-enyl]cyclohex-2-en-1-one is sourced from PubChem (CID 158437119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).